Glycoside
GD013294
Name:
ZINOSTATINFormula:
C36H35O11NSmiles:
CN[C@@H]1[C@H](O[C@@H]2C3=CC#C[C@@H]4O[C@@]4([C@@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(C)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@H]1OAglycone:
COc1cc(C)c2ccc(C)c(C(=O)OC3C=C4C#CC5(C6COC(=O)O6)OC5C#CC=C4C3O)c2c1Sugarmoiety:
CNC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 3 | FractionCSP3: | 0.44 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 7 |
| MolWt: | 657.67 | Num_heavy_atoms: | 48 |
| TPSA: | 154.54 | NumAromaticRings: | 2 |
Unique Aglycone
AD09940
Formula: C29H22O8
Smiles:
COc1cc(C)c2ccc(C)c(C(=O)OC3C=C4C#CC5(C6COC(=O)O6)OC5C#CC=C4C3O)c2c1| HBA: | 8 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.31 |
| AlogP: | 2.91 | Num_rotatable_bonds: | 4 |
| MolWt: | 498.49 | Num_heavy_atoms: | 37 |
| TPSA: | 103.82 | NumAromaticRings: | 2 |
